#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/30/7213081.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7213081
loop_
_publ_author_name
'Robertson, Neil'
'Bergemann, Christoph'
'Becker, Helmut'
'Agarwal, Prabhat'
'Julian, Stephen R.'
'Friend, Richard H.'
'Hatton, Nicholas J.'
'Underhill, Allan E.'
'Kobayashi, Akiko'
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Synthesis, structure and properties of [ethylpyridinium][Ni(mnt)2]:
 evidence for an unusual magnetically ordered ground state
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1713
_journal_paper_doi               10.1039/a903007g
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'C15 H10 N5 Ni S4'
_chemical_formula_weight         447.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Fri Mar 12 16:22:51 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                95.66(1)
_cell_angle_beta                 105.00(1)
_cell_angle_gamma                99.65(1)
_cell_formula_units_Z            4
_cell_length_a                   13.055(3)
_cell_length_b                   16.915(3)
_cell_length_c                   10.772(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    20.0
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2239.8(8)
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      20.0
_diffrn_measurement_device       'Mac Science DIP-320'
_diffrn_radiation_detector       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9294
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         61.1
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             908.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.62
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.094
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6759
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0683
_refine_ls_shift/esd_max         1.2342
_refine_ls_shift/esd_mean        0.0814
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1067
_reflns_number_observed          6759
_reflns_number_total             9294
_reflns_observed_criterion       >4.0sigma(I)
_cod_data_source_file            903007gsup1.cif
_cod_data_source_block           A_TEXRAY.INF_file_is_not_p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C15 H10 N5 Ni S4 '
_cod_database_code               7213081
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_refinement_flags
Ni1 1.05528(3) 0.06684(2) 0.66960(5) 0.0175(1) Uani d 1.00 .
Ni2 0.66218(3) 0.07092(2) 0.58388(5) 0.0181(1) Uani d 1.00 .
Ni3 1.0000 0.0000 1.0000 0.0178(2) Uani d 0.50 S
S1 1.20036(6) 0.15367(5) 0.6814(1) 0.0197(2) Uani d 1.00 .
S2 0.95535(6) 0.15607(5) 0.6384(1) 0.0196(2) Uani d 1.00 .
S3 1.15505(6) -0.02268(5) 0.6982(1) 0.0196(2) Uani d 1.00 .
S4 0.90984(6) -0.02009(5) 0.65389(10) 0.0192(2) Uani d 1.00 .
S5 0.70799(7) 0.17300(5) 0.73673(10) 0.0195(2) Uani d 1.00 .
S6 0.65862(7) 0.14606(5) 0.4343(1) 0.0204(2) Uani d 1.00 .
S7 0.65221(6) -0.00594(5) 0.72919(10) 0.0200(2) Uani d 1.00 .
S8 0.61979(6) -0.03016(5) 0.43146(10) 0.0200(2) Uani d 1.00 .
S9 0.90096(6) 0.08980(5) 0.9848(1) 0.0195(2) Uani d 1.00 .
S10 1.14442(7) 0.08720(5) 1.01144(10) 0.0206(2) Uani d 1.00 .
N1 1.2980(3) 0.3713(2) 0.6753(4) 0.0244(6) Uiso d 1.00 .
N2 0.9657(2) 0.3686(2) 0.5807(3) 0.0222(6) Uiso d 1.00 .
N3 1.1359(2) -0.2415(2) 0.7207(3) 0.0229(6) Uiso d 1.00 .
N4 0.8186(2) -0.2414(2) 0.6597(3) 0.0220(6) Uiso d 1.00 .
N5 0.7488(3) 0.3972(2) 0.7822(4) 0.0250(6) Uiso d 1.00 .
N6 0.6790(3) 0.3606(2) 0.3847(3) 0.0244(6) Uiso d 1.00 .
N7 0.5883(3) -0.2212(2) 0.7680(3) 0.0248(6) Uiso d 1.00 .
N8 0.5397(3) -0.2543(2) 0.3714(3) 0.0247(6) Uiso d 1.00 .
N9 0.9258(3) 0.3135(2) 0.9947(4) 0.0247(6) Uiso d 1.00 .
N10 1.2330(3) 0.3054(2) 0.9955(4) 0.0262(6) Uiso d 1.00 .
N11 0.9807(2) 0.4536(2) 1.2377(3) 0.0194(5) Uiso d 1.00 .
N12 0.5293(2) 0.2494(2) 1.0249(3) 0.0206(6) Uiso d 1.00 .
N13 0.5127 0.5347 0.4848 0.0446 Uiso d 0.50 .
C1 1.1545(3) 0.2420(2) 0.6595(4) 0.0190(6) Uiso d 1.00 .
C2 1.0454(3) 0.2425(2) 0.6372(4) 0.0195(6) Uiso d 1.00 .
C3 1.0628(3) -0.1097(2) 0.6919(4) 0.0179(6) Uiso d 1.00 .
C4 0.9544(3) -0.1085(2) 0.6709(4) 0.0195(6) Uiso d 1.00 .
C5 1.2335(3) 0.3141(2) 0.6669(4) 0.0195(6) Uiso d 1.00 .
C6 1.0022(3) 0.3127(2) 0.6065(4) 0.0193(6) Uiso d 1.00 .
C7 1.1037(3) -0.1828(2) 0.7060(4) 0.0198(6) Uiso d 1.00 .
C8 0.8778(3) -0.1816(2) 0.6626(4) 0.0209(6) Uiso d 1.00 .
C9 0.7123(3) 0.2540(2) 0.6511(4) 0.0172(6) Uiso d 1.00 .
C10 0.6909(3) 0.2426(2) 0.5218(4) 0.0176(6) Uiso d 1.00 .
C11 0.6175(3) -0.1011(2) 0.6423(4) 0.0168(6) Uiso d 1.00 .
C12 0.6036(3) -0.1122(2) 0.5118(4) 0.0192(6) Uiso d 1.00 .
C13 0.7343(3) 0.3336(2) 0.7255(4) 0.0219(6) Uiso d 1.00 .
C14 0.6866(3) 0.3086(2) 0.4464(4) 0.0213(6) Uiso d 1.00 .
C15 0.6020(3) -0.1677(2) 0.7097(4) 0.0199(6) Uiso d 1.00 .
C16 0.5691(3) -0.1911(2) 0.4322(4) 0.0208(6) Uiso d 1.00 .
C17 0.9906(3) 0.1774(2) 0.9886(4) 0.0206(6) Uiso d 1.00 .
C18 1.0982(3) 0.1755(2) 1.0003(4) 0.0191(6) Uiso d 1.00 .
C19 0.9537(3) 0.2521(2) 0.9904(4) 0.0206(6) Uiso d 1.00 .
C20 1.1730(3) 0.2479(2) 0.9977(4) 0.0206(6) Uiso d 1.00 .
C21 0.8874(3) 0.4368(2) 1.2720(4) 0.0203(6) Uiso d 1.00 .
C22 0.8031(3) 0.4753(2) 1.2233(4) 0.0205(6) Uiso d 1.00 .
C23 0.8143(3) 0.5307(2) 1.1371(4) 0.0219(6) Uiso d 1.00 .
C24 0.9112(3) 0.5477(2) 1.1060(4) 0.0202(6) Uiso d 1.00 .
C25 0.9948(3) 0.5082(2) 1.1591(4) 0.0196(6) Uiso d 1.00 .
C26 1.0715(3) 0.4121(2) 1.2919(4) 0.0215(6) Uiso d 1.00 .
C27 1.1465(3) 0.4599(2) 1.4182(4) 0.0230(7) Uiso d 1.00 .
C28 0.4431(3) 0.1975(2) 0.9476(4) 0.0240(7) Uiso d 1.00 .
C29 0.4487(3) 0.1194(2) 0.9123(4) 0.0228(6) Uiso d 1.00 .
C30 0.5469(3) 0.0941(2) 0.9594(4) 0.0232(7) Uiso d 1.00 .
C31 0.6353(3) 0.1496(2) 1.0397(4) 0.0255(7) Uiso d 1.00 .
C32 0.6251(3) 0.2278(2) 1.0734(4) 0.0239(7) Uiso d 1.00 .
C33 0.5213(3) 0.3358(2) 1.0606(4) 0.0209(6) Uiso d 1.00 .
C34 0.5509(3) 0.3858(2) 0.9600(5) 0.0303(7) Uiso d 1.00 .
C35 0.4702(5) 0.5374(4) 0.3698(7) 0.0411(7) Uiso d 0.75 .
C36 0.3989(7) 0.4704(5) 0.2695(9) 0.0586(6) Uiso d 0.75 .
C37 0.3730(5) 0.4095(4) 0.2966(7) 0.0385(8) Uiso d 0.75 .
C38 0.4195(4) 0.3942(3) 0.4247(6) 0.0239(8) Uiso d 0.75 .
C39 0.5127(4) 0.5347(3) 0.4848(5) 0.0446(8) Uiso d 0.50 .
H1 0.8796 0.3972 1.3309 0.0267 Uiso calc 1.00 .
H2 0.7365 0.4628 1.2439 0.0269 Uiso calc 1.00 .
H3 0.7565 0.5582 1.1066 0.0286 Uiso calc 1.00 .
H4 0.9204 0.5854 1.0453 0.0290 Uiso calc 1.00 .
H5 1.0633 0.5218 1.1440 0.0276 Uiso calc 1.00 .
H6 1.0403 0.3590 1.3072 0.0259 Uiso calc 1.00 .
H7 1.1101 0.4043 1.2294 0.0259 Uiso calc 1.00 .
H8 1.2035 0.4336 1.4525 0.0290 Uiso calc 1.00 .
H9 1.1765 0.5128 1.4030 0.0290 Uiso calc 1.00 .
H10 1.1070 0.4672 1.4808 0.0290 Uiso calc 1.00 .
H11 0.3759 0.2156 0.9152 0.0300 Uiso calc 1.00 .
H12 0.3867 0.0814 0.8569 0.0327 Uiso calc 1.00 .
H13 0.5524 0.0390 0.9345 0.0321 Uiso calc 1.00 .
H14 0.7026 0.1326 1.0715 0.0318 Uiso calc 1.00 .
H15 0.6854 0.2666 1.1295 0.0310 Uiso calc 1.00 .
H16 0.4482 0.3370 1.0615 0.0302 Uiso calc 1.00 .
H17 0.5683 0.3570 1.1441 0.0302 Uiso calc 1.00 .
H18 0.6229 0.3837 0.9578 0.0357 Uiso calc 1.00 .
H19 0.5028 0.3633 0.8748 0.0357 Uiso calc 1.00 .
H20 0.5447 0.4400 0.9794 0.0357 Uiso calc 1.00 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni 0 4 0.339 1.112
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 16 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 20 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C 0 60 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 40 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 NI1 S2 92.69(4) 1_555 1_555 1_555 yes
S1 NI1 S3 87.25(4) 1_555 1_555 1_555 yes
S1 NI1 S4 178.91(4) 1_555 1_555 1_555 yes
S2 NI1 S3 179.29(5) 1_555 1_555 1_555 yes
S2 NI1 S4 87.19(4) 1_555 1_555 1_555 yes
S3 NI1 S4 92.86(4) 1_555 1_555 1_555 yes
S5 NI2 S6 93.27(4) 1_555 1_555 1_555 yes
S5 NI2 S7 87.76(4) 1_555 1_555 1_555 yes
S5 NI2 S8 178.87(4) 1_555 1_555 1_555 yes
S6 NI2 S7 175.53(4) 1_555 1_555 1_555 yes
S6 NI2 S8 86.42(4) 1_555 1_555 1_555 yes
S7 NI2 S8 92.63(4) 1_555 1_555 1_555 yes
S9 NI3 S9 180.0 1_555 1_555 2_757 yes
S9 NI3 S10 93.11(3) 1_555 1_555 1_555 yes
S9 NI3 S10 86.89(3) 1_555 1_555 2_757 yes
S9 NI3 S10 86.89(3) 2_757 1_555 1_555 yes
S9 NI3 S10 93.11(3) 2_757 1_555 2_757 yes
S10 NI3 S10 180.0 1_555 1_555 2_757 yes
NI1 S1 C1 103.3(1) 1_555 1_555 1_555 yes
NI1 S2 C2 103.3(1) 1_555 1_555 1_555 yes
NI1 S3 C3 102.6(1) 1_555 1_555 1_555 yes
NI1 S4 C4 103.4(1) 1_555 1_555 1_555 yes
NI2 S5 C9 102.1(1) 1_555 1_555 1_555 yes
NI2 S6 C10 102.2(1) 1_555 1_555 1_555 yes
NI2 S7 C11 103.1(1) 1_555 1_555 1_555 yes
NI2 S8 C12 103.1(1) 1_555 1_555 1_555 yes
NI3 S9 C17 103.1(1) 1_555 1_555 1_555 yes
NI3 S10 C18 102.6(1) 1_555 1_555 1_555 yes
C21 N11 C25 121.5(3) 1_555 1_555 1_555 yes
C21 N11 C26 119.6(3) 1_555 1_555 1_555 yes
C21 N11 H1 24.7(2) 1_555 1_555 1_555 no
C21 N11 H5 146.2(3) 1_555 1_555 1_555 no
C21 N11 H6 95.5(2) 1_555 1_555 1_555 no
C21 N11 H7 140.0(2) 1_555 1_555 1_555 no
C25 N11 C26 118.9(3) 1_555 1_555 1_555 yes
C25 N11 H1 146.2(3) 1_555 1_555 1_555 no
C25 N11 H5 24.8(2) 1_555 1_555 1_555 no
C25 N11 H6 141.4(3) 1_555 1_555 1_555 no
C25 N11 H7 96.5(2) 1_555 1_555 1_555 no
C26 N11 H1 94.8(2) 1_555 1_555 1_555 no
C26 N11 H5 94.1(2) 1_555 1_555 1_555 no
C26 N11 H6 27.2(1) 1_555 1_555 1_555 no
C26 N11 H7 26.3(2) 1_555 1_555 1_555 no
H1 N11 H5 170.5(2) 1_555 1_555 1_555 no
H1 N11 H6 71.4(1) 1_555 1_555 1_555 no
H1 N11 H7 116.5(1) 1_555 1_555 1_555 no
H5 N11 H6 118.0(1) 1_555 1_555 1_555 no
H5 N11 H7 73.0(1) 1_555 1_555 1_555 no
H6 N11 H7 45.10(6) 1_555 1_555 1_555 no
C28 N12 C32 122.6(3) 1_555 1_555 1_555 yes
C28 N12 C33 119.4(3) 1_555 1_555 1_555 yes
C28 N12 H11 24.8(2) 1_555 1_555 1_555 no
C28 N12 H15 146.9(3) 1_555 1_555 1_555 no
C28 N12 H16 95.7(2) 1_555 1_555 1_555 no
C28 N12 H17 140.3(3) 1_555 1_555 1_555 no
C32 N12 C33 117.9(3) 1_555 1_555 1_555 yes
C32 N12 H11 147.5(2) 1_555 1_555 1_555 no
C32 N12 H15 24.2(2) 1_555 1_555 1_555 no
C32 N12 H16 139.6(3) 1_555 1_555 1_555 no
C32 N12 H17 95.1(2) 1_555 1_555 1_555 no
C33 N12 H11 94.6(2) 1_555 1_555 1_555 no
C33 N12 H15 93.7(2) 1_555 1_555 1_555 no
C33 N12 H16 26.7(1) 1_555 1_555 1_555 no
C33 N12 H17 26.0(2) 1_555 1_555 1_555 no
H11 N12 H15 171.7(2) 1_555 1_555 1_555 no
H11 N12 H16 71.56(10) 1_555 1_555 1_555 no
H11 N12 H17 116.6(1) 1_555 1_555 1_555 no
H15 N12 H16 116.4(1) 1_555 1_555 1_555 no
H15 N12 H17 71.39(10) 1_555 1_555 1_555 no
H16 N12 H17 45.02(6) 1_555 1_555 1_555 no
N13 N13 C35 112.2(3) 2_666 1_555 1_555 yes
N13 N13 C35 33.4(2) 2_666 1_555 2_666 yes
N13 N13 C38 125.0(2) 2_666 1_555 2_666 yes
C35 N13 C35 145.5(2) 1_555 1_555 2_666 yes
C35 N13 C38 122.8(4) 1_555 1_555 2_666 yes
C35 N13 C38 91.7(3) 2_666 1_555 2_666 yes
S1 C1 C2 120.1(3) 1_555 1_555 1_555 yes
S1 C1 C5 117.5(3) 1_555 1_555 1_555 yes
C2 C1 C5 122.3(3) 1_555 1_555 1_555 yes
S2 C2 C1 120.5(3) 1_555 1_555 1_555 yes
S2 C2 C6 117.4(3) 1_555 1_555 1_555 yes
C1 C2 C6 122.0(3) 1_555 1_555 1_555 yes
S3 C3 C4 120.9(3) 1_555 1_555 1_555 yes
S3 C3 C7 117.0(2) 1_555 1_555 1_555 yes
C4 C3 C7 122.1(3) 1_555 1_555 1_555 yes
S4 C4 C3 120.3(3) 1_555 1_555 1_555 yes
S4 C4 C8 119.2(3) 1_555 1_555 1_555 yes
C3 C4 C8 120.5(3) 1_555 1_555 1_555 yes
N1 C5 C1 178.4(4) 1_555 1_555 1_555 yes
N2 C6 C2 178.8(4) 1_555 1_555 1_555 yes
N3 C7 C3 178.1(4) 1_555 1_555 1_555 yes
N4 C8 C4 177.5(4) 1_555 1_555 1_555 yes
S5 C9 C10 121.2(3) 1_555 1_555 1_555 yes
S5 C9 C13 116.6(3) 1_555 1_555 1_555 yes
C10 C9 C13 122.1(3) 1_555 1_555 1_555 yes
S6 C10 C9 121.1(3) 1_555 1_555 1_555 yes
S6 C10 C14 116.1(3) 1_555 1_555 1_555 yes
C9 C10 C14 122.7(3) 1_555 1_555 1_555 yes
S7 C11 C12 120.8(3) 1_555 1_555 1_555 yes
S7 C11 C15 118.0(3) 1_555 1_555 1_555 yes
C12 C11 C15 121.2(3) 1_555 1_555 1_555 yes
S8 C12 C11 120.3(3) 1_555 1_555 1_555 yes
S8 C12 C16 116.4(3) 1_555 1_555 1_555 yes
C11 C12 C16 123.2(3) 1_555 1_555 1_555 yes
N5 C13 C9 177.9(4) 1_555 1_555 1_555 yes
N6 C14 C10 177.5(4) 1_555 1_555 1_555 yes
N7 C15 C11 178.0(4) 1_555 1_555 1_555 yes
N8 C16 C12 178.0(4) 1_555 1_555 1_555 yes
S9 C17 C18 120.0(3) 1_555 1_555 1_555 yes
S9 C17 C19 118.6(3) 1_555 1_555 1_555 yes
C18 C17 C19 121.2(3) 1_555 1_555 1_555 yes
S10 C18 C17 121.2(3) 1_555 1_555 1_555 yes
S10 C18 C20 118.4(3) 1_555 1_555 1_555 yes
C17 C18 C20 120.4(3) 1_555 1_555 1_555 yes
N9 C19 C17 178.3(4) 1_555 1_555 1_555 yes
N10 C20 C18 179.5(4) 1_555 1_555 1_555 yes
N11 C21 C22 120.1(3) 1_555 1_555 1_555 yes
N11 C21 H1 119.9(3) 1_555 1_555 1_555 no
N11 C21 H2 143.4(3) 1_555 1_555 1_555 no
C22 C21 H1 120.0(3) 1_555 1_555 1_555 no
C22 C21 H2 23.4(2) 1_555 1_555 1_555 no
H1 C21 H2 96.7(2) 1_555 1_555 1_555 no
C21 C22 C23 119.6(3) 1_555 1_555 1_555 yes
C21 C22 H1 24.3(2) 1_555 1_555 1_555 no
C21 C22 H2 121.2(4) 1_555 1_555 1_555 no
C21 C22 H3 143.9(3) 1_555 1_555 1_555 no
C23 C22 H1 143.9(3) 1_555 1_555 1_555 no
C23 C22 H2 119.2(3) 1_555 1_555 1_555 no
C23 C22 H3 24.3(2) 1_555 1_555 1_555 no
H1 C22 H2 96.9(3) 1_555 1_555 1_555 no
H1 C22 H3 168.2(2) 1_555 1_555 1_555 no
H2 C22 H3 95.0(2) 1_555 1_555 1_555 no
C22 C23 C24 118.9(3) 1_555 1_555 1_555 yes
C22 C23 H2 24.0(2) 1_555 1_555 1_555 no
C22 C23 H3 118.7(4) 1_555 1_555 1_555 no
C22 C23 H4 143.0(3) 1_555 1_555 1_555 no
C24 C23 H2 142.8(3) 1_555 1_555 1_555 no
C24 C23 H3 122.3(4) 1_555 1_555 1_555 no
C24 C23 H4 24.2(2) 1_555 1_555 1_555 no
H2 C23 H3 94.8(3) 1_555 1_555 1_555 no
H2 C23 H4 167.0(2) 1_555 1_555 1_555 no
H3 C23 H4 98.2(3) 1_555 1_555 1_555 no
C23 C24 C25 119.6(3) 1_555 1_555 1_555 yes
C23 C24 H3 23.1(2) 1_555 1_555 1_555 no
C23 C24 H4 120.3(3) 1_555 1_555 1_555 no
C23 C24 H5 142.7(3) 1_555 1_555 1_555 no
C25 C24 H3 142.6(3) 1_555 1_555 1_555 no
C25 C24 H4 120.1(3) 1_555 1_555 1_555 no
C25 C24 H5 23.3(2) 1_555 1_555 1_555 no
H3 C24 H4 97.2(2) 1_555 1_555 1_555 no
H3 C24 H5 165.6(2) 1_555 1_555 1_555 no
H4 C24 H5 97.0(2) 1_555 1_555 1_555 no
N11 C25 C24 120.3(3) 1_555 1_555 1_555 yes
N11 C25 H4 144.2(3) 1_555 1_555 1_555 no
N11 C25 H5 118.8(3) 1_555 1_555 1_555 no
C24 C25 H4 24.0(2) 1_555 1_555 1_555 no
C24 C25 H5 120.8(4) 1_555 1_555 1_555 no
H4 C25 H5 97.0(3) 1_555 1_555 1_555 no
N11 C26 C27 111.4(3) 1_555 1_555 1_555 yes
N11 C26 H6 108.0(3) 1_555 1_555 1_555 no
N11 C26 H7 109.5(4) 1_555 1_555 1_555 no
N11 C26 H8 136.7(3) 1_555 1_555 1_555 no
N11 C26 H9 96.8(2) 1_555 1_555 1_555 no
N11 C26 H10 96.5(2) 1_555 1_555 1_555 no
C27 C26 H6 109.4(4) 1_555 1_555 1_555 no
C27 C26 H7 110.8(3) 1_555 1_555 1_555 no
C27 C26 H8 25.3(1) 1_555 1_555 1_555 no
C27 C26 H9 26.4(2) 1_555 1_555 1_555 no
C27 C26 H10 26.0(2) 1_555 1_555 1_555 no
H6 C26 H7 107.5(3) 1_555 1_555 1_555 no
H6 C26 H8 95.8(3) 1_555 1_555 1_555 no
H6 C26 H9 135.9(3) 1_555 1_555 1_555 no
H6 C26 H10 95.7(3) 1_555 1_555 1_555 no
H7 C26 H8 96.3(2) 1_555 1_555 1_555 no
H7 C26 H9 97.2(2) 1_555 1_555 1_555 no
H7 C26 H10 136.8(3) 1_555 1_555 1_555 no
H8 C26 H9 44.49(8) 1_555 1_555 1_555 no
H8 C26 H10 44.39(8) 1_555 1_555 1_555 no
H9 C26 H10 44.50(8) 1_555 1_555 1_555 no
C26 C27 H6 26.5(2) 1_555 1_555 1_555 no
C26 C27 H7 25.7(2) 1_555 1_555 1_555 no
C26 C27 H8 111.4(3) 1_555 1_555 1_555 no
C26 C27 H9 109.2(4) 1_555 1_555 1_555 no
C26 C27 H10 110.3(3) 1_555 1_555 1_555 no
H6 C27 H7 44.39(8) 1_555 1_555 1_555 no
H6 C27 H8 96.9(2) 1_555 1_555 1_555 no
H6 C27 H9 135.7(3) 1_555 1_555 1_555 no
H6 C27 H10 96.2(2) 1_555 1_555 1_555 no
H7 C27 H8 96.6(3) 1_555 1_555 1_555 no
H7 C27 H9 96.1(3) 1_555 1_555 1_555 no
H7 C27 H10 135.9(3) 1_555 1_555 1_555 no
H8 C27 H9 109.0(3) 1_555 1_555 1_555 no
H8 C27 H10 109.3(4) 1_555 1_555 1_555 no
H9 C27 H10 107.6(3) 1_555 1_555 1_555 no
N12 C28 C29 120.6(3) 1_555 1_555 1_555 yes
N12 C28 H11 119.9(3) 1_555 1_555 1_555 no
N12 C28 H12 144.5(3) 1_555 1_555 1_555 no
C29 C28 H11 119.6(4) 1_555 1_555 1_555 no
C29 C28 H12 23.9(2) 1_555 1_555 1_555 no
H11 C28 H12 95.6(2) 1_555 1_555 1_555 no
C28 C29 C30 119.0(3) 1_555 1_555 1_555 yes
C28 C29 H11 24.6(2) 1_555 1_555 1_555 no
C28 C29 H12 121.1(4) 1_555 1_555 1_555 no
C28 C29 H13 142.9(3) 1_555 1_555 1_555 no
C30 C29 H11 143.6(3) 1_555 1_555 1_555 no
C30 C29 H12 119.9(3) 1_555 1_555 1_555 no
C30 C29 H13 23.9(2) 1_555 1_555 1_555 no
H11 C29 H12 96.5(3) 1_555 1_555 1_555 no
H11 C29 H13 167.5(2) 1_555 1_555 1_555 no
H12 C29 H13 96.0(2) 1_555 1_555 1_555 no
C29 C30 C31 119.1(3) 1_555 1_555 1_555 yes
C29 C30 H12 23.9(2) 1_555 1_555 1_555 no
C29 C30 H13 119.9(3) 1_555 1_555 1_555 no
C29 C30 H14 143.3(3) 1_555 1_555 1_555 no
C31 C30 H12 143.0(3) 1_555 1_555 1_555 no
C31 C30 H13 121.0(4) 1_555 1_555 1_555 no
C31 C30 H14 24.2(2) 1_555 1_555 1_555 no
H12 C30 H13 96.0(2) 1_555 1_555 1_555 no
H12 C30 H14 167.2(2) 1_555 1_555 1_555 no
H13 C30 H14 96.7(2) 1_555 1_555 1_555 no
C30 C31 C32 119.6(4) 1_555 1_555 1_555 yes
C30 C31 H13 23.7(2) 1_555 1_555 1_555 no
C30 C31 H14 119.4(4) 1_555 1_555 1_555 no
C30 C31 H15 143.6(3) 1_555 1_555 1_555 no
C32 C31 H13 143.3(3) 1_555 1_555 1_555 no
C32 C31 H14 121.0(4) 1_555 1_555 1_555 no
C32 C31 H15 24.0(2) 1_555 1_555 1_555 no
H13 C31 H14 95.7(3) 1_555 1_555 1_555 no
H13 C31 H15 167.3(2) 1_555 1_555 1_555 no
H14 C31 H15 97.0(3) 1_555 1_555 1_555 no
N12 C32 C31 119.1(3) 1_555 1_555 1_555 yes
N12 C32 H14 142.8(3) 1_555 1_555 1_555 no
N12 C32 H15 120.5(3) 1_555 1_555 1_555 no
C31 C32 H14 23.7(2) 1_555 1_555 1_555 no
C31 C32 H15 120.4(4) 1_555 1_555 1_555 no
H14 C32 H15 96.7(3) 1_555 1_555 1_555 no
N12 C33 C34 109.2(3) 1_555 1_555 1_555 yes
N12 C33 H16 108.6(3) 1_555 1_555 1_555 no
N12 C33 H17 109.9(3) 1_555 1_555 1_555 no
N12 C33 H18 95.1(2) 1_555 1_555 1_555 no
N12 C33 H19 94.5(2) 1_555 1_555 1_555 no
N12 C33 H20 134.6(3) 1_555 1_555 1_555 no
C34 C33 H16 109.8(3) 1_555 1_555 1_555 no
C34 C33 H17 110.3(3) 1_555 1_555 1_555 no
C34 C33 H18 25.9(2) 1_555 1_555 1_555 no
C34 C33 H19 26.2(2) 1_555 1_555 1_555 no
C34 C33 H20 25.4(2) 1_555 1_555 1_555 no
H16 C33 H17 109.1(4) 1_555 1_555 1_555 no
H16 C33 H18 135.6(3) 1_555 1_555 1_555 no
H16 C33 H19 95.6(3) 1_555 1_555 1_555 no
H16 C33 H20 95.9(2) 1_555 1_555 1_555 no
H17 C33 H18 96.5(2) 1_555 1_555 1_555 no
H17 C33 H19 136.5(3) 1_555 1_555 1_555 no
H17 C33 H20 96.6(2) 1_555 1_555 1_555 no
H18 C33 H19 44.29(9) 1_555 1_555 1_555 no
H18 C33 H20 44.35(8) 1_555 1_555 1_555 no
H19 C33 H20 44.26(8) 1_555 1_555 1_555 no
C33 C34 H16 26.0(2) 1_555 1_555 1_555 no
C33 C34 H17 25.5(2) 1_555 1_555 1_555 no
C33 C34 H18 109.8(4) 1_555 1_555 1_555 no
C33 C34 H19 109.6(4) 1_555 1_555 1_555 no
C33 C34 H20 110.7(4) 1_555 1_555 1_555 no
H16 C34 H17 44.3(1) 1_555 1_555 1_555 no
H16 C34 H18 135.8(4) 1_555 1_555 1_555 no
H16 C34 H19 95.6(3) 1_555 1_555 1_555 no
H16 C34 H20 96.3(3) 1_555 1_555 1_555 no
H17 C34 H18 96.3(3) 1_555 1_555 1_555 no
H17 C34 H19 135.2(3) 1_555 1_555 1_555 no
H17 C34 H20 96.9(3) 1_555 1_555 1_555 no
H18 C34 H19 107.9(5) 1_555 1_555 1_555 no
H18 C34 H20 109.9(4) 1_555 1_555 1_555 no
H19 C34 H20 108.8(4) 1_555 1_555 1_555 no
N13 C35 N13 34.5(2) 1_555 1_555 2_666 yes
N13 C35 C36 127.9(6) 1_555 1_555 1_555 yes
N13 C35 C37 102.7(4) 1_555 1_555 1_555 yes
N13 C35 C36 93.4(5) 2_666 1_555 1_555 yes
N13 C35 C37 68.2(3) 2_666 1_555 1_555 yes
C36 C35 C37 25.3(4) 1_555 1_555 1_555 yes
C35 C36 C37 120.3(8) 1_555 1_555 1_555 yes
C35 C36 C38 86.1(5) 1_555 1_555 1_555 yes
C37 C36 C38 34.4(5) 1_555 1_555 1_555 yes
C35 C37 C36 34.4(5) 1_555 1_555 1_555 yes
C35 C37 C38 85.0(4) 1_555 1_555 1_555 yes
C36 C37 C38 119.1(7) 1_555 1_555 1_555 yes
N13 C38 C36 88.8(3) 2_666 1_555 1_555 yes
N13 C38 C37 115.0(4) 2_666 1_555 1_555 yes
C36 C38 C37 26.4(3) 1_555 1_555 1_555 yes
N13 C39 C35 112.2(6) 2_666 1_555 1_555 yes
N13 C39 C35 33.4(4) 2_666 1_555 2_666 yes
N13 C39 C38 125.0(7) 2_666 1_555 2_666 yes
C35 C39 C35 145.5(4) 1_555 1_555 2_666 yes
C35 C39 C38 122.8(5) 1_555 1_555 2_666 yes
C35 C39 C38 91.7(4) 2_666 1_555 2_666 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
NI1 S1 2.1602(9) 1_555 1_555 yes
NI1 S2 2.1508(9) 1_555 1_555 yes
NI1 S3 2.1518(9) 1_555 1_555 yes
NI1 S4 2.1550(9) 1_555 1_555 yes
NI2 S5 2.152(1) 1_555 1_555 yes
NI2 S6 2.145(1) 1_555 1_555 yes
NI2 S7 2.147(1) 1_555 1_555 yes
NI2 S8 2.141(1) 1_555 1_555 yes
NI3 S9 2.1458(8) 1_555 1_555 yes
NI3 S9 2.1458(8) 1_555 2_757 yes
NI3 S10 2.1580(9) 1_555 1_555 yes
NI3 S10 2.1580(9) 1_555 2_757 yes
S1 C1 1.716(3) 1_555 1_555 yes
S2 C2 1.719(3) 1_555 1_555 yes
S3 C3 1.721(3) 1_555 1_555 yes
S4 C4 1.703(4) 1_555 1_555 yes
S5 C9 1.727(4) 1_555 1_555 yes
S6 C10 1.730(3) 1_555 1_555 yes
S7 C11 1.706(3) 1_555 1_555 yes
S8 C12 1.718(4) 1_555 1_555 yes
S9 C17 1.717(3) 1_555 1_555 yes
S10 C18 1.705(3) 1_555 1_555 yes
N1 C5 1.150(4) 1_555 1_555 yes
N2 C6 1.154(4) 1_555 1_555 yes
N3 C7 1.152(4) 1_555 1_555 yes
N4 C8 1.158(4) 1_555 1_555 yes
N5 C13 1.144(5) 1_555 1_555 yes
N6 C14 1.156(5) 1_555 1_555 yes
N7 C15 1.166(5) 1_555 1_555 yes
N8 C16 1.147(4) 1_555 1_555 yes
N9 C19 1.156(4) 1_555 1_555 yes
N10 C20 1.149(5) 1_555 1_555 yes
N11 C21 1.355(5) 1_555 1_555 yes
N11 C25 1.334(5) 1_555 1_555 yes
N11 C26 1.497(5) 1_555 1_555 yes
N12 C28 1.331(4) 1_555 1_555 yes
N12 C32 1.350(5) 1_555 1_555 yes
N12 C33 1.502(4) 1_555 1_555 yes
N13 N13 1.264 1_555 2_666 yes
N13 C35 1.228(7) 1_555 1_555 yes
N13 C35 2.068(7) 1_555 2_666 yes
N13 C38 1.464(5) 1_555 2_666 yes
C1 C2 1.383(5) 1_555 1_555 yes
C1 C5 1.441(4) 1_555 1_555 yes
C2 C6 1.430(5) 1_555 1_555 yes
C3 C4 1.378(5) 1_555 1_555 yes
C3 C7 1.432(4) 1_555 1_555 yes
C4 C8 1.433(5) 1_555 1_555 yes
C9 C10 1.334(6) 1_555 1_555 yes
C9 C13 1.441(5) 1_555 1_555 yes
C10 C14 1.444(5) 1_555 1_555 yes
C11 C12 1.360(6) 1_555 1_555 yes
C11 C15 1.414(5) 1_555 1_555 yes
C12 C16 1.446(5) 1_555 1_555 yes
C17 C18 1.384(5) 1_555 1_555 yes
C17 C19 1.427(5) 1_555 1_555 yes
C18 C20 1.441(4) 1_555 1_555 yes
C21 C22 1.386(5) 1_555 1_555 yes
C22 C23 1.399(5) 1_555 1_555 yes
C23 C24 1.382(5) 1_555 1_555 yes
C24 C25 1.401(5) 1_555 1_555 yes
C26 C27 1.513(5) 1_555 1_555 yes
C28 C29 1.357(5) 1_555 1_555 yes
C29 C30 1.406(5) 1_555 1_555 yes
C30 C31 1.386(5) 1_555 1_555 yes
C31 C32 1.374(5) 1_555 1_555 yes
C33 C34 1.525(6) 1_555 1_555 yes
C35 C36 1.48(1) 1_555 1_555 yes
C35 C37 2.266(9) 1_555 1_555 yes
C36 C37 1.12(1) 1_555 1_555 yes
C36 C38 2.20(1) 1_555 1_555 yes
C37 C38 1.424(9) 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
NI1 S10 3.526(1) 1_555 1_555
NI2 C12 3.562(4) 1_555 2_656
NI2 S8 3.587(1) 1_555 2_656
NI3 S4 3.570(1) 1_555 1_555
NI3 S4 3.570(1) 1_555 2_757
S1 C16 3.518(4) 1_555 2_756
S1 C28 3.592(4) 1_555 1_655
S2 C3 3.504(4) 1_555 2_756
S3 S8 3.589(1) 1_555 2_756
S5 C19 3.585(4) 1_555 1_555
S6 C11 3.417(3) 1_555 2_656
S6 C15 3.451(4) 1_555 2_656
S6 C12 3.581(4) 1_555 2_656
S7 C30 3.552(4) 1_555 1_555
S9 C3 3.367(4) 1_555 2_757
S9 C7 3.560(4) 1_555 2_757
N1 N8 3.227(5) 1_555 2_756
N1 C23 3.267(5) 1_555 2_767
N1 C22 3.318(5) 1_555 2_767
N1 C35 3.335(8) 1_555 2_766
N1 C38 3.488(7) 1_555 1_655
N1 C27 3.578(5) 1_555 1_554
N2 C25 3.194(5) 1_555 2_767
N2 N11 3.284(4) 1_555 2_767
N2 C24 3.385(5) 1_555 2_767
N2 C27 3.463(5) 1_555 2_767
N2 C14 3.485(5) 1_555 1_555
N2 C21 3.508(4) 1_555 2_767
N2 N3 3.516(4) 1_555 2_756
N2 C27 3.531(5) 1_555 1_554
N2 C21 3.581(5) 1_555 1_554
N3 C21 3.276(4) 1_555 2_757
N3 C32 3.284(5) 1_555 2_757
N3 C31 3.414(5) 1_555 2_757
N3 C6 3.503(5) 1_555 2_756
N3 C14 3.540(5) 1_555 2_756
N3 C26 3.577(4) 1_555 2_757
N4 C15 3.417(5) 1_555 1_555
N4 C26 3.460(5) 1_555 2_757
N4 C5 3.461(5) 1_555 2_756
N4 C38 3.542(6) 1_555 2_656
N4 C18 3.544(5) 1_555 2_757
N4 C1 3.546(5) 1_555 2_756
N4 N7 3.549(5) 1_555 1_555
N5 C36 3.190(10) 1_555 2_666
N5 C25 3.327(5) 1_555 2_767
N5 C35 3.327(8) 1_555 2_666
N5 N9 3.404(5) 1_555 1_555
N5 C34 3.585(6) 1_555 1_555
N6 C22 3.238(5) 1_555 1_554
N6 C21 3.374(5) 1_555 1_554
N6 C33 3.508(5) 1_555 1_554
N6 C27 3.581(5) 1_555 2_767
N7 N12 3.050(5) 1_555 2_657
N7 C28 3.190(6) 1_555 2_657
N7 C33 3.219(5) 1_555 2_657
N7 C37 3.342(7) 1_555 2_656
N7 C38 3.389(6) 1_555 2_656
N7 N10 3.566(5) 1_555 2_757
N7 C20 3.594(5) 1_555 2_757
N8 C9 3.238(5) 1_555 2_656
N8 C5 3.393(5) 1_555 2_756
N8 C38 3.399(6) 1_555 2_656
N8 C13 3.445(5) 1_555 2_656
N8 C35 3.485(7) 1_555 1_545
N8 C10 3.518(5) 1_555 2_656
N9 N11 3.197(4) 1_555 1_555
N9 C24 3.352(5) 1_555 2_767
N9 C26 3.374(5) 1_555 1_555
N9 C13 3.392(5) 1_555 1_555
N9 C25 3.439(4) 1_555 1_555
N10 C23 3.318(5) 1_555 2_767
N10 C37 3.419(8) 1_555 1_656
N10 C24 3.457(5) 1_555 2_767
N10 C1 3.499(5) 1_555 1_555
N10 C5 3.559(6) 1_555 1_555
N10 C33 3.582(5) 1_555 1_655
C1 C8 3.415(6) 1_555 2_756
C1 C20 3.578(6) 1_555 1_555
C5 C23 3.446(5) 1_555 2_767
C6 C24 3.506(5) 1_555 2_767
C8 C18 3.552(6) 1_555 2_757
C9 C16 3.497(5) 1_555 2_656
C10 C16 3.533(5) 1_555 2_656
C24 C25 3.497(6) 1_555 2_767
C25 C25 3.451(8) 1_555 2_767
C30 C30 3.492(7) 1_555 2_657
